HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 6.774 | 7.795 | 9.803 | 106.68 | 104.09 | 92.29 | - | - | Download CIF |
| MACE | P-1 (2) | 6.898 | 7.663 | 9.741 | 108.46 | 107.31 | 90.55 | -317.520 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 6.824 | 7.872 | 9.607 | 109.86 | 104.38 | 91.29 | -49206.124 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 6.791 | 7.807 | 9.819 | 106.73 | 104.14 | 92.24 | -317.652 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.938 | 7.725 | 9.661 | 109.36 | 107.21 | 90.61 | -317.520 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.816 | 7.896 | 9.582 | 109.68 | 104.05 | 92.55 | -49206.118 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.868 | 8.021 | 9.842 | 106.59 | 103.91 | 93.34 | -317.630 eV | 0.90% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.